ff272cedd0
Xspectra updated with new fft + missing davcio in module
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7052 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 14:41:31 +00:00
8ca288e338
More minor changes - version number changed to "> 4.2"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7051 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:17:07 +00:00
a561a61e98
Forgot to update GIPAW in previous commits, plus minor things (removal of
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unused routines and of unused variables)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7050 c92efa57-630b-4861-b058-cf58834340f0
2010-08-31 13:13:51 +00:00
19f3b13b92
Explicit calls to parallel fft replaced by calls to interface routine
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7042 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 16:19:06 +00:00
017200f124
neb part has been moved from PW to dir NEB
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7035 c92efa57-630b-4861-b058-cf58834340f0
2010-08-30 12:06:50 +00:00
3fcb6ee773
More fft unification
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7023 c92efa57-630b-4861-b058-cf58834340f0
2010-08-27 11:55:22 +00:00
987f75d2bb
New fft interface routines fwftt/invfft used in PW/ instead of old cft3/cft3s.
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I have left the redundant specification of the descriptor, for the time being.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7019 c92efa57-630b-4861-b058-cf58834340f0
2010-08-27 07:13:47 +00:00
0c793f75c8
recent variable smearing (associated to ngauss) needs to be set when reading data from restart file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7009 c92efa57-630b-4861-b058-cf58834340f0
2010-08-23 12:22:12 +00:00
645e644ede
one variables used in acfdt added in control_flags
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7005 c92efa57-630b-4861-b058-cf58834340f0
2010-08-20 17:27:12 +00:00
ba5d657385
minor output change: smearing name (nad not the internal vaiable ngauss)
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is printed in the summary
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7000 c92efa57-630b-4861-b058-cf58834340f0
2010-08-20 07:03:57 +00:00
cc7fb040a7
adding some variables needed for the Adiabatic-Coupling Fluctation-Dissipation Theory part.
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They should be harmless in all other cases where are not used
SdG and nnlinh
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6993 c92efa57-630b-4861-b058-cf58834340f0
2010-08-19 13:24:00 +00:00
21b59d0f62
Introduced a new input variable: no_t_rev.
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If .true. the symmetry operations that require time reversal are not used.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6992 c92efa57-630b-4861-b058-cf58834340f0
2010-08-19 09:33:14 +00:00
f6bd98ea17
lcoarsegrained part commented. preliminary step before erase.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6975 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 16:24:09 +00:00
c673310ef8
io part of parallelization on images moved to image_io_routines. First step
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for NEB cleaning.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6974 c92efa57-630b-4861-b058-cf58834340f0
2010-08-17 15:39:53 +00:00
8b448251e8
Minor format changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6968 c92efa57-630b-4861-b058-cf58834340f0
2010-08-15 13:33:44 +00:00
724267f66f
Removed the constraint on the number of bands with one_atom_occupations.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6967 c92efa57-630b-4861-b058-cf58834340f0
2010-08-14 15:11:05 +00:00
a12010f7d8
Prevent a possible out of bound error.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6966 c92efa57-630b-4861-b058-cf58834340f0
2010-08-14 15:08:17 +00:00
2cff4d59aa
more modifications related to md5 checksum
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R. Sabatini - S. de Gironcoli
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6963 c92efa57-630b-4861-b058-cf58834340f0
2010-08-13 10:53:51 +00:00
b82cb8c156
Dependencies update.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6956 c92efa57-630b-4861-b058-cf58834340f0
2010-08-03 16:24:31 +00:00
cdbcdea9de
Bugfix for ATOMIC_VELOCITIES: correct scaling factor alat (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6942 c92efa57-630b-4861-b058-cf58834340f0
2010-08-02 10:03:24 +00:00
566fe84b46
Minor cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6936 c92efa57-630b-4861-b058-cf58834340f0
2010-08-01 07:04:09 +00:00
5ebf59442f
Some cleaup using the new routine in symm_base.
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Removed the unused old routine setupkpt.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6933 c92efa57-630b-4861-b058-cf58834340f0
2010-07-31 15:37:59 +00:00
764aa9d24e
Added a few routines to symm_base.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6932 c92efa57-630b-4861-b058-cf58834340f0
2010-07-31 15:07:20 +00:00
2470f5da84
A missing change in previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6930 c92efa57-630b-4861-b058-cf58834340f0
2010-07-26 04:46:28 +00:00
711f09c79b
Another small change to yesterday commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6929 c92efa57-630b-4861-b058-cf58834340f0
2010-07-23 09:23:30 +00:00
789e699f6d
Another small change for previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6928 c92efa57-630b-4861-b058-cf58834340f0
2010-07-22 15:26:33 +00:00
239eed3c40
Introduced a atom_type dependent size of spheres used to estimate the
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magnetic moment of each atoms in the noncollinear case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6927 c92efa57-630b-4861-b058-cf58834340f0
2010-07-22 13:53:48 +00:00
beb826fb3e
The atomic wavefunctions of an Hubbard atom are selected for the projections only if they have occupation greater than 0.
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This should fix the problem of having different atomic wavefunctions with the same angular momentum in the pseudopotential (at least if there are only 2 and one has occ=0). GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6926 c92efa57-630b-4861-b058-cf58834340f0
2010-07-22 13:28:23 +00:00
a8045dde65
Small cleanup. Added the routine becscal.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6919 c92efa57-630b-4861-b058-cf58834340f0
2010-07-18 14:11:55 +00:00
2a0e2169a2
Small clenup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6918 c92efa57-630b-4861-b058-cf58834340f0
2010-07-18 12:37:24 +00:00
f8f27ae895
Use input card ATOMIC_VELOCITIES to set initial velocities in Verlet-MD (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6911 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:39:21 +00:00
0ac46cacb8
New choice ION_TEMPERATURE='initial': set temperature once and leave uncontrolled furtheron (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6910 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:39:15 +00:00
f406b110d9
minor internal restructuring (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6909 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:39:08 +00:00
fe062e73c4
fix indentation (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6908 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:39:03 +00:00
12c6c13250
Prepare for correct use of initial velocities in Verlet-MD (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6907 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:38:57 +00:00
bfac2969bb
remove unnecessary RETURN (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6906 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:38:51 +00:00
07032df5bd
apply src-normal (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6905 c92efa57-630b-4861-b058-cf58834340f0
2010-07-15 14:38:33 +00:00
2d682524e5
run makedep on directories (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6882 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 16:39:50 +00:00
1c12e541d5
Removed the circular dependence introduced by previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6881 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 16:11:35 +00:00
81dc743ac1
tqr=.true. + PAW + noncollinear/spin-orbit was not implemented.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6879 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 08:49:42 +00:00
8b8a87d5b1
Bug fix: tqr=.true. was not working in the noncollinear case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6878 c92efa57-630b-4861-b058-cf58834340f0
2010-07-05 08:43:42 +00:00
8c136b5cef
modif regarding ms2 under request of Riccardo Dimeo
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6871 c92efa57-630b-4861-b058-cf58834340f0
2010-06-28 15:54:51 +00:00
6977fb8790
some modif to ms2.f90 requested by R. Dimeo.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6870 c92efa57-630b-4861-b058-cf58834340f0
2010-06-28 14:48:02 +00:00
c1eab30561
Time report made more uniform between PW and CP: time for alltoall
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written when task groups are used. Sugested by Filippo Spiga
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6854 c92efa57-630b-4861-b058-cf58834340f0
2010-06-23 09:45:38 +00:00
43efa069cf
Added Ti, Zr, Hf to the list of elements for which DFT+U is allowed.
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I also changed the name of tabd to something less obscure and made it
a function. tabd and set_hubbard_l should ideally go into the ldaU module.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6853 c92efa57-630b-4861-b058-cf58834340f0
2010-06-23 09:40:25 +00:00
a2e0216f81
Fixed an inconsistency in the format of the xml file between PW and CP
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that the pprevnted the latter to read data produced by the former.
It still doesn't work on my PC for some mysterious reason...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6845 c92efa57-630b-4861-b058-cf58834340f0
2010-06-17 16:50:53 +00:00
72a684c0d6
*** empty log message ***
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6836 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 11:29:41 +00:00
7a187311db
diropn moved from PW/ into module io_files (where it belongs). davcio also
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moved into file Modules/io_files.f90 but not inside module io_files. A better
place is in flib/ in my opinion. Removed dependency of CP upon PW. Lots of
changes but ne substantial or dangerous change.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6835 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 11:29:12 +00:00
28b79decd4
Please put something sensible in the header of new files: date and copyright
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6834 c92efa57-630b-4861-b058-cf58834340f0
2010-06-13 08:31:47 +00:00
f1334ea9de
Variables in input_parameters should not be used during the calculation,
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but copied to internal variables. Documentation of "cell_dofree" aligned
with what it actually does. Tests and examples are missing.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6833 c92efa57-630b-4861-b058-cf58834340f0
2010-06-12 17:04:48 +00:00
4ebd8e097c
added two file for having separately djl and vkb0. under though!
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6828 c92efa57-630b-4861-b058-cf58834340f0
2010-06-11 10:23:11 +00:00
ffc1aaaad7
Feature request from Intel: constant volume variable cell relaxation
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(cell_dofree = 'shape'). (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6815 c92efa57-630b-4861-b058-cf58834340f0
2010-06-04 15:43:06 +00:00
d251910c00
smearing='something that does not exist' was silently accepted as 'gaussian'.
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Not a great idea after all.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6804 c92efa57-630b-4861-b058-cf58834340f0
2010-05-28 20:19:36 +00:00
9ccace5f7f
Not sure the previous commit was correct
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6798 c92efa57-630b-4861-b058-cf58834340f0
2010-05-26 19:49:37 +00:00
00e9865088
Cleanup: ILAENV/nb/lwork values set according to lapack documentation;
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removed unused parallel but not-distributed diagonalizations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6797 c92efa57-630b-4861-b058-cf58834340f0
2010-05-26 19:32:04 +00:00
3c2396904b
PAW extended to the noncollinear / spin-orbit case. (Still experimental)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6786 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 11:50:22 +00:00
4817cf77a3
Bug fix: a problem with the new G space symmetrization of the magnetization
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in the noncollinear case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6785 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 11:45:13 +00:00
406b9b903e
Small cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6783 c92efa57-630b-4861-b058-cf58834340f0
2010-05-23 10:42:55 +00:00
9e313720bc
Misc small corrections/updates/additions
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6779 c92efa57-630b-4861-b058-cf58834340f0
2010-05-20 13:20:32 +00:00
72c0c32fe3
These changes are to be consistent with ewald.f90. Probably I'm too paranoid (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6774 c92efa57-630b-4861-b058-cf58834340f0
2010-05-17 14:15:42 +00:00
95fe17b891
According to the normalization of charge density and wavefunctions, this should
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be the correct formula. Unfortunately, it doesn't work: the stress tensor doesn't
match the numerical derivative of energy with respect to volume. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6746 c92efa57-630b-4861-b058-cf58834340f0
2010-05-08 17:55:46 +00:00
c3f47b3ac9
Bug fix: for some misterious reason this instruction disappeared when symv.f90
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was included in symme.f90.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6743 c92efa57-630b-4861-b058-cf58834340f0
2010-05-07 14:42:00 +00:00
4121685073
esthetical modif on exx part
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6730 c92efa57-630b-4861-b058-cf58834340f0
2010-05-05 16:29:13 +00:00
1bb806cab8
Since no example for DCC has showed up: DCC corrently disabled
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6705 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 14:31:30 +00:00
cc906fb993
Added check on LDA+U and noncollinear magnetization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6704 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 14:24:27 +00:00
32a4a45c61
eliminated exx_grid_init and exx_div_check from read_file. It is not
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the place and make GWW crash. If some PP needs exx, its pp setup
should call exx_init and exx_div_check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6699 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 11:34:16 +00:00
9bb988ee20
missing format * in a write statement in exx
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6698 c92efa57-630b-4861-b058-cf58834340f0
2010-05-03 11:30:26 +00:00
a4cb3967e5
- better definition of northo/ndiag
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6696 c92efa57-630b-4861-b058-cf58834340f0
2010-05-02 12:04:02 +00:00
f0ec0671e9
Small touches for easier compilation in MACOS X 10.6
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This one enables compilation of pw using macports g95 gcc and apple libtool
I still have to test if the compilation was proper.
MacOs X 10.6 is an esoteric operating system, especially how the '64 bit' is
handled. Any help on the matter is really appreciated
1) g95 from macports complain that beta in exx.f90 is not an integer. I did not
see any reason why it was not an integer either. Please verify
2) apple suplied ranlib has some 'touches' related to 'universal' libraries
which mix 64 bit 32 bit and ppc all together, this results in lost symbols
in some cases (sadly Q-E is one such case). Details at
http://osdir.com/ml/gnu.libtool.general/2002-07/msg00045.html
modifying configure.ac such that in mac pcs ranlib is run in compatibility mode
The next patch will be about MKL. At least in the trial version, MKL is supplied
with ifort by default, however configure does not look for it. I will check
if it is due to some esoteric behaviour, otherwise enable it.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6692 c92efa57-630b-4861-b058-cf58834340f0
2010-05-02 06:25:01 +00:00
2c8a41023e
Stress tensor for EXX. Tested on silicon, HSE functional, 35 Ry cutoff,
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8x8x8 k-points, 2x2x2 q-points. I need to run more tests, to be 100% sure
of the implementation. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6690 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 19:59:15 +00:00
945a289b4a
All postprocessing and phonon codes were reading the DFT from pseudopotentials,
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discarding the value of input_dft saved in the XML file. I made a workaround
to prevent this to happen without flooding people with obscure messages, but
teh real solution is to separata data reading (pseudopotentials, xml data
file) and data initialization (dft setting). Beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6688 c92efa57-630b-4861-b058-cf58834340f0
2010-05-01 10:56:40 +00:00
2f2af84beb
Dependencies updated
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6675 c92efa57-630b-4861-b058-cf58834340f0
2010-04-28 18:15:54 +00:00
8df314bf18
Bug fix: A problem with non nullified pointers crashed the phonon code
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when compiled with gfortran.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6672 c92efa57-630b-4861-b058-cf58834340f0
2010-04-27 16:12:51 +00:00
b6e656f559
Fix (?) for an erratic crash at the end of EXX calculations with images.
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The problem is, I think, that two images are trying to remove the same
file, which moreover does not even exist
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6664 c92efa57-630b-4861-b058-cf58834340f0
2010-04-27 12:14:42 +00:00
1a347014f0
Do not redirect output once again when using image parallelization with EXX
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6663 c92efa57-630b-4861-b058-cf58834340f0
2010-04-27 11:38:29 +00:00
a7d60aa303
Spin polarized B3LYP. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6661 c92efa57-630b-4861-b058-cf58834340f0
2010-04-24 19:03:11 +00:00
d2bb58cc6a
Minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6659 c92efa57-630b-4861-b058-cf58834340f0
2010-04-22 15:25:15 +00:00
c7fcd8d232
Image parallelization for NEB and for EXX do not clash any longer
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6649 c92efa57-630b-4861-b058-cf58834340f0
2010-04-20 10:03:33 +00:00
039e3fd4ef
Minor cleanup of image parallelization for EXX; output is not redirected
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for all images, one writes as usual to standard output. There is still a
lot of cleanup to be done.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6648 c92efa57-630b-4861-b058-cf58834340f0
2010-04-20 09:54:34 +00:00
f4e27ef420
add #ifdef EXX / #endif to previous commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6645 c92efa57-630b-4861-b058-cf58834340f0
2010-04-19 15:47:39 +00:00
ab3423d8e1
if EXX was active the code restart with density and wave functions from
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the previous iteration but reset rho history. seems to work.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6644 c92efa57-630b-4861-b058-cf58834340f0
2010-04-19 15:39:44 +00:00
56e32f121f
exx restart "normaly", it is working but maybe some
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theoretical inconsistency with the use of rho history. To be solve in
a second stage.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6642 c92efa57-630b-4861-b058-cf58834340f0
2010-04-19 14:25:22 +00:00
18c1a98ff9
Two glitches in restart: 1) unit iunres should always be closed after reading
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the restart file. It wasn't in case of errors reading the file, yielding a
rather mysterious "seqopn error: can't open a connected unit" later when
writing the restart file. 2) Mismatch between the formats of the restart
file in electrons and in c_bands (EXX only) was leading to many occurrences
of case 1)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6641 c92efa57-630b-4861-b058-cf58834340f0
2010-04-19 13:12:45 +00:00
300fed5287
added call weights and call exxinit to exx_restart. EXX restart not
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still perfectly working.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6638 c92efa57-630b-4861-b058-cf58834340f0
2010-04-17 12:07:16 +00:00
0e4ff5fe5a
Incorrect call to davcio. Beware: "nwordwfc" in PW is defined as the number
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of array elements, not as the number of real numbers in the array as in all
other "nword*" everywhere else. Hence the factor 2 when usd in "davcio"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6632 c92efa57-630b-4861-b058-cf58834340f0
2010-04-16 08:25:29 +00:00
48172a0497
Exact exchange with spin works again. There was a problem with a call to
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davcio that had replaced an equivalent call to get_buffer: there was
a missing factor 2 (beware the definition of nwordwfc!).
Removed call to clean_pw in exx_loop: it was useless in general,
harmful when occupancies were read from input (it was deallocating
the array f_inp that was subsequently used)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6628 c92efa57-630b-4861-b058-cf58834340f0
2010-04-15 13:22:52 +00:00
236056c1b6
More unallocated variables (courtesy of Vittorio Zecca)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6625 c92efa57-630b-4861-b058-cf58834340f0
2010-04-14 13:45:43 +00:00
ae24ee3e6c
Misplaced line in yesterday's commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6621 c92efa57-630b-4861-b058-cf58834340f0
2010-04-13 10:05:50 +00:00
9b560923a6
Several bad INTENT's fixed (courtesy of Vittorio Zecca)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6620 c92efa57-630b-4861-b058-cf58834340f0
2010-04-12 19:59:12 +00:00
161d0a518d
Fermi energy always initialized to something
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6605 c92efa57-630b-4861-b058-cf58834340f0
2010-04-08 16:31:28 +00:00
0cbeca23b8
Yet Another Unitialized Variable
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6602 c92efa57-630b-4861-b058-cf58834340f0
2010-04-08 12:37:21 +00:00
0eb6b52f9a
This should be the politically correct way to use "tldeps"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6598 c92efa57-630b-4861-b058-cf58834340f0
2010-04-07 15:40:52 +00:00
765d0ad490
PAW: Eliminate unnecessary preprocessor macro that get in the way of machine parsing (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6578 c92efa57-630b-4861-b058-cf58834340f0
2010-03-31 09:57:10 +00:00
68a8ec1ce8
Yet another unitialized variable; better check on potential and wavefunction
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extrapolation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6568 c92efa57-630b-4861-b058-cf58834340f0
2010-03-30 07:46:54 +00:00
f3d9019828
Misc cleanup of incorrect calls and uninitialized variables
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6567 c92efa57-630b-4861-b058-cf58834340f0
2010-03-30 07:16:00 +00:00
08edc95a04
The previous commit wasn't actually working, due to the logic (or lack of it)
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of add_efield. That piece of code is screwed beyond repair and should be
rewritten from scratch.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6560 c92efa57-630b-4861-b058-cf58834340f0
2010-03-27 13:50:54 +00:00
8fe3450b6e
Yet another unset variable. Please note that variables defined as intent(out)
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MUST be initialized to something in any case
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6559 c92efa57-630b-4861-b058-cf58834340f0
2010-03-27 13:28:51 +00:00
1b72de374e
After some recent changes to makefile, pw.x was no longer relinked in some
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cases in which it should have been. Now it should work again. Note sure why
(never understood thea correct way to use the "tldeps" mechanism)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6553 c92efa57-630b-4861-b058-cf58834340f0
2010-03-27 10:38:12 +00:00
e6da102e37
Read the hybrid DFT from restart file. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6541 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 20:25:17 +00:00
579ab5eb14
I don't know why get_buffer doesn't work here. Anyway, I've left it commented
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out. (D.C.)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6539 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 19:50:32 +00:00
ff2daa42e1
Read/write EXX variables from restart file. (D.C.)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6535 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 15:38:00 +00:00
bd5f159d53
removed only occurrence of __ALPHA, added check on usage of tetrahedra
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6531 c92efa57-630b-4861-b058-cf58834340f0
2010-03-23 09:57:12 +00:00
275f198b75
a new option "broyden2" is implemented for NEB optimization (templated
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on the one in mix_rho).
I don't know whether it is better than the one implemented by Carlo Sbraccia
back in (2003-2006)... It performs not worse than Carlo's implentation (still
available as "broyden") on example17 ... and at least I understand it.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6511 c92efa57-630b-4861-b058-cf58834340f0
2010-03-18 11:51:56 +00:00
81ae64855c
Potential and wavefunction extrapolation disabled for non-MD calculations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6509 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 19:06:34 +00:00
3f393f442b
Cleanup of sources to simplify machine-parsing: PROGRAM name matches name of target executable, cleanup EXTERNAL statements (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6506 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 12:01:50 +00:00
4463142589
Rename Modules/functionals.f90 to Modules/funct.f90 to avoid basename clash with flib/functionals.f90 (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6505 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 12:01:22 +00:00
9333e1df30
diagonalization options: cg-serial, david-serial, david-para, david-distpara
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removed. Only cg and david left. The number of processors used in parallel
subspace diagonalization should be passed via the -ndiag command-line option
only. Documentation updated accordingly.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6503 c92efa57-630b-4861-b058-cf58834340f0
2010-03-17 07:38:25 +00:00
890d319649
added ms2 indications (provisory)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6483 c92efa57-630b-4861-b058-cf58834340f0
2010-03-11 12:29:38 +00:00
102b7d2c8c
New ggen by Norbert verified and re-commited; useless re-ordering
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removed from CP as well; redundant sorting routine kb07ad_cp90 removed;
routines sort_gvec moved into cp_fpmd.f90, together with the other
G-vector related routines taht shlould one day merged with those of PW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6474 c92efa57-630b-4861-b058-cf58834340f0
2010-03-04 14:38:48 +00:00
affdef4e48
Revert simplification of ggen.f90 -- could not guarantee correctness (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6473 c92efa57-630b-4861-b058-cf58834340f0
2010-03-02 20:16:28 +00:00
6027ed1fab
ggen.f90: simplify logic, skip duplicate sorting, use F90 array expressions (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6466 c92efa57-630b-4861-b058-cf58834340f0
2010-03-02 15:03:35 +00:00
4f09a98461
gk_sort.f90: simplify logic, clarify interface (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6465 c92efa57-630b-4861-b058-cf58834340f0
2010-03-02 15:01:23 +00:00
c886df94f5
data_structure.f90: simplify code (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6464 c92efa57-630b-4861-b058-cf58834340f0
2010-03-02 15:01:18 +00:00
f251fc3090
Removed #def'ined __ALLOCATABLE that confused some development software tool
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6457 c92efa57-630b-4861-b058-cf58834340f0
2010-03-01 17:07:18 +00:00
f0fc81c48e
programs started with mp_global_start should end with mp_global_end. Not a
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big deal: it avoids leaving allocated object at stop
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6451 c92efa57-630b-4861-b058-cf58834340f0
2010-02-25 20:03:07 +00:00
40fff97ad2
Remove symbols __ALLOCATABLE and __ALLOCATED - they collide with eclipse IDE (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6446 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:14:55 +00:00
d0f18816e2
src cleanup (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6445 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:14:49 +00:00
c63ef96da5
Fix indentation (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6444 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:14:43 +00:00
e8b49314d3
Normalize whitespace and keywords (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6443 c92efa57-630b-4861-b058-cf58834340f0
2010-02-22 08:13:22 +00:00
beac10ade2
Upon popular request
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6439 c92efa57-630b-4861-b058-cf58834340f0
2010-02-18 20:21:02 +00:00
52a8e4d3cf
More symmetry cleanup: symmetries in cartesian axis are calculated once
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and for all and kept in symm_base module. I haven't noticed any side
effects, but beware.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6438 c92efa57-630b-4861-b058-cf58834340f0
2010-02-18 14:47:03 +00:00
a05ce8d65f
Another change of output format.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6431 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 17:39:24 +00:00
f71f1970cb
Format incresed (insufficient in large systems)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6429 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 16:40:56 +00:00
200a7ed1a6
Removed a few tabulators - there shouldn't be any in the code
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6424 c92efa57-630b-4861-b058-cf58834340f0
2010-02-17 04:47:29 +00:00
4aab132039
A potentially large array of Miller indices is deallocated and re-allocated
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only when used in GWW. Untested: may or may not work
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6419 c92efa57-630b-4861-b058-cf58834340f0
2010-02-16 16:16:04 +00:00
1010b95112
Units for electric fields, dipoles, quadrupoles, explicitly written
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6417 c92efa57-630b-4861-b058-cf58834340f0
2010-02-16 13:25:45 +00:00
ce2e1b655c
XSpectra fixed (why does it use a different copy of read_file?), minor
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cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6410 c92efa57-630b-4861-b058-cf58834340f0
2010-02-14 15:57:29 +00:00
0afbf24881
More symmetry cleanup: checksym and cheall sym inside module symm_base.
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checkallsym is called only when atoms are moved or when data file is read.
sgama gven a more dscriptive name (find_sym)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6409 c92efa57-630b-4861-b058-cf58834340f0
2010-02-14 15:36:56 +00:00
491a18c860
More symmetry cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6408 c92efa57-630b-4861-b058-cf58834340f0
2010-02-13 20:16:52 +00:00
da3f938442
More symmetry cleanup (sort of). Symmetry-related variables, together with
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routines that find the symmetry of a system, are in module symm_base;
module symme contains only routines for symmetrization of the various
quantities.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6403 c92efa57-630b-4861-b058-cf58834340f0
2010-02-12 20:57:55 +00:00
9f237a538d
Bug fix: a factor 1/2 was missing in paw_ddot.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6399 c92efa57-630b-4861-b058-cf58834340f0
2010-02-12 04:57:23 +00:00
bfa5e36147
Small bug fix. Wrong error message code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6387 c92efa57-630b-4861-b058-cf58834340f0
2010-02-11 08:13:59 +00:00
a28e0b506f
Harmless bug fix. In my opinion the fft done in this routine is useless
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becuase rhoin%of_r is recalculated by assign_mix_to_scf_type.
Please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6382 c92efa57-630b-4861-b058-cf58834340f0
2010-02-10 08:56:30 +00:00
bfb4c21cff
missing parentesis
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6381 c92efa57-630b-4861-b058-cf58834340f0
2010-02-09 17:36:20 +00:00
0fdbee1ab6
First attempt towards a simplification of Makefiles. May or may not work in
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all cases, but it looks promising
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6371 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:48:43 +00:00
4934b395ba
Added signal processing by RdM. Disabled by default, enabled by option
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-D__TRAP_SIGUSR1 or using "./configure --enable-signals"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6370 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 19:25:34 +00:00
8b12a63e65
G-space symmetrization with fractional translation "fixed" (sort of).
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I still don't understand what was wrong and can't find an argument to
justify the present form
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6369 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 16:41:35 +00:00
5851e95cc8
Bug fix: a problem with mixing + PAW + dipole field.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6366 c92efa57-630b-4861-b058-cf58834340f0
2010-02-08 10:18:27 +00:00
548f4a2f2f
Metadynamics: first set of routines and variables removed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6362 c92efa57-630b-4861-b058-cf58834340f0
2010-02-05 17:17:26 +00:00
c16fc4fa4f
I have been trying to increase the accuracy of real_space routines.
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Mixing real space and q space algorithm paradigms results in fast but not-so-accurate results
various remedies I have cooked up failed mi to show a significant increase in accuracy.
Some comments, and acknowledgement of tqr+real_space results in a significant
drift in charge follows.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6357 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 20:57:41 +00:00
dec21b199a
1) real space calbec parallelization.
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(and this time I am submitting to correct CVS I hope)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6356 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 17:21:21 +00:00
c8a795d895
In becmod, the becp was not reset when initialised. In init_wfc spsi is called through rotate_wfc without
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any prior call to calbec, thus a random becp is used. This randomness apparently does not pose a problem,
but in some cases, especially if you are playing with big arrays such as in real_space implementation,
very big values appear, leading to wacky results.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6355 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 12:08:14 +00:00
124644b12b
Normalize source code (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6353 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:28 +00:00
0f6969c681
allocate_fft.f90: src cleanup (N. Nemec)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6352 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 08:26:22 +00:00
74d9b5ebd6
Fixed check if a symmetry group is really a group (it wasn't working in some
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cases with fractional translations). The problem with symmetrization in some
simple cases (e.g. Si with origin in the middle on bond) is still there
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6351 c92efa57-630b-4861-b058-cf58834340f0
2010-02-04 07:24:18 +00:00
6c008beb71
The data-file.xml is not removed in a band structure calculation.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6335 c92efa57-630b-4861-b058-cf58834340f0
2010-01-30 12:59:04 +00:00
a45094651e
Apparently there is a problem with the character tables of the S_4 double
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group. Please report any problem that you might find with S_4.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6334 c92efa57-630b-4861-b058-cf58834340f0
2010-01-30 12:40:11 +00:00
ebc6fbb7a5
The quantization axis in compute_rho is now chosen compatible with the
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point group symmetry.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6332 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 17:02:16 +00:00
28209081c6
Removed an old tentative to improve the noncollinear-gga case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6331 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 16:52:32 +00:00
0eb3ccabe2
1) Rescaling added to addusdens_r is only designed for ground charge density. Huge problem in TDDFPT.
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Added an option to disable it. In general, since real_space routines are "high level", that is, they involve
many operations, their precision is rather low (best zero ~ 1e-11 ). Anyone employing chain algorithms
should pay extra attention to drift caused by them. I am more than welcome to any contribution that will
improve accuracy without comprimising performance too much.
2) Some routines that I have used for testing is removed from realus. This module is getting huge...
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6326 c92efa57-630b-4861-b058-cf58834340f0
2010-01-29 11:03:36 +00:00
1bd8daf5ec
The same kind of splitting applied to newd for newd_r
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6324 c92efa57-630b-4861-b058-cf58834340f0
2010-01-28 13:23:13 +00:00
c122ffed47
1) For TDDFPT purposes, subroutine newd does too many things at once, and accepts too few parameters.
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I have splitted them and collected all in a module. Usual calls to newd is not changed, apart from necessity
to include the module, newq is the part I use for calculating response charge density.
2) Some gamma only additions to PH/dv_of_drho.f90 proved to be unnecessary, removing. I am still trying to
find an efficient/minimal impact way to cast this subroutine to use real instead of complex input.
As usual, I have tested before posting, however be sure to check before in your applications.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6322 c92efa57-630b-4861-b058-cf58834340f0
2010-01-27 18:50:07 +00:00
67da7be0d1
Check on symmetry group extended to fractional translations - temporary fix
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for a rather unpleasant situation: Si with origin in the middle of the bond
doesn't work any longer!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6316 c92efa57-630b-4861-b058-cf58834340f0
2010-01-25 11:17:39 +00:00
c61e01bbe6
Added check that symmetry operations really form a group in the mathematical
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sense. All kind of funny problems can result otherwise. Problem noticed by
Lorenzo. Maybe a similar check should also be added after calculation of the
small group of q in the phonon code, just in case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6310 c92efa57-630b-4861-b058-cf58834340f0
2010-01-22 11:54:59 +00:00
87a405c510
Bug fix: avoided a possible out of bound error with the D_2h point group.
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(Thanks to LP for reporting the bug).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6309 c92efa57-630b-4861-b058-cf58834340f0
2010-01-21 15:00:14 +00:00
cbe390bdc2
More instances of nonstandard forms for "Quantum ESPRESSO"
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6304 c92efa57-630b-4861-b058-cf58834340f0
2010-01-18 13:46:16 +00:00
a57597c9c6
Fixed compilation problem in gipaw. Reduntant "trnvect" routine replaced
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by "cryst_to_cart" (pelase check for unintended side effects)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6303 c92efa57-630b-4861-b058-cf58834340f0
2010-01-16 06:43:54 +00:00
2f6f868631
More minor symmetry cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6301 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 15:33:11 +00:00
347a6682f4
continuing porting of HSE
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6297 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 10:22:34 +00:00
6c5888721f
Cleanup of matrix crystal to cartesian transformations
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6295 c92efa57-630b-4861-b058-cf58834340f0
2010-01-15 07:36:54 +00:00
fa3f8d4816
More symmetry cleanup + fixed a bug introduced in the last commit
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6292 c92efa57-630b-4861-b058-cf58834340f0
2010-01-14 20:17:37 +00:00
278017c5e7
HSE porting. pw is compiling. HSE is running. To be tested more.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6291 c92efa57-630b-4861-b058-cf58834340f0
2010-01-14 13:40:16 +00:00
655b713f25
More symmetry cleanup: symtns => symmatrix (works in cartesian coordinates,
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supersedes GIPAW/sym_cart_tensor.f90) - GIPAW and VdW untested
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6288 c92efa57-630b-4861-b058-cf58834340f0
2010-01-11 22:48:10 +00:00
940e2465f8
More symmetry cleanup: symz => symtensor in module symme, acting on
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cartesian coordinates (no longer crystal axis). GIPAW untested.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6286 c92efa57-630b-4861-b058-cf58834340f0
2010-01-10 19:51:53 +00:00
2c3c6f60d0
Minor symmetry cleanup: routines symscalar, symvect moved into module symme.
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Beware: "symvector" now works on vectors in cartesian coordinates, not crystal
axis as previous "symvect"
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6285 c92efa57-630b-4861-b058-cf58834340f0
2010-01-10 13:22:09 +00:00
0b1e1ddc48
Bug fix: a check on a noninitialized pointer caused a crash of ph.x on my PC.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6284 c92efa57-630b-4861-b058-cf58834340f0
2010-01-10 08:29:36 +00:00
8c29be5d5a
Forgot to remove this useless file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6283 c92efa57-630b-4861-b058-cf58834340f0
2010-01-09 15:25:17 +00:00
a4cf0f888b
Minor symmetry cleanup: S^{-1} moved to symmetry module and its usage
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made uniform. It seems to work, but beware unintended side effects.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6282 c92efa57-630b-4861-b058-cf58834340f0
2010-01-09 15:21:34 +00:00
93745edf3b
Wrappers for real-space symmetrization removed. STM seems to work;
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no warranty for ELF and local_dos.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6269 c92efa57-630b-4861-b058-cf58834340f0
2010-01-07 17:20:31 +00:00
134d3ae78b
Wrong dimension declared for ityp
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LP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6266 c92efa57-630b-4861-b058-cf58834340f0
2010-01-07 12:08:50 +00:00
bd651b108c
Better (?) algorithm for G-space symmetrization
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6264 c92efa57-630b-4861-b058-cf58834340f0
2010-01-06 16:54:57 +00:00
a17b27ed50
check on number of plane wave (npwx) should be modified
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for parallel execution (npwx is local whereas nbnd is global),
otherwise it fails when using lots of processors.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6263 c92efa57-630b-4861-b058-cf58834340f0
2009-12-23 22:51:39 +00:00
315487eef5
Parallel distributed reciprocal-space symmetrization. Not a big deal
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(large system have seldom symmetries) and not a big effort either (but
the variable-cell case was really nasty, due to the loss of G-vector
ordering). Currently the new routines are hidden into module symme and
called by wrappers that make it simple to revert to the old algorithm.
It works for all examples in tests/ in both serial and parallel execution,
but needs real-life testing. In the noncolinear case the results seem to
be invariant with respect to usage of S or S^-1 to rotate the magnetization,
so more testing (or a more reliable theory) is needed.
For the time being, it works only for PW and (untested) PP. PHonon etc
still use the old-fashioned real-space symmetrization.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6261 c92efa57-630b-4861-b058-cf58834340f0
2009-12-22 17:01:28 +00:00
f0c178fbb8
Previous "small" change was not correct
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6260 c92efa57-630b-4861-b058-cf58834340f0
2009-12-22 15:51:10 +00:00
a27cf81d98
A few minor changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6259 c92efa57-630b-4861-b058-cf58834340f0
2009-12-22 13:50:33 +00:00
188903c6ee
Ooops, previous commit hadn't disappeared after all...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6258 c92efa57-630b-4861-b058-cf58834340f0
2009-12-21 17:59:44 +00:00
6faa565519
(re-commit of a change that went missing in the upgrade of qe-forge)
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Symmetrization of the charge density for the gamma_only case is no longer
performed (it is not needed). Symmetrization of forces and stresses is
still performed to prevent loss of symmetry during structural optimization.
Minor numerical differences may follow, but I haven't noticed any nasty
side effects
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6257 c92efa57-630b-4861-b058-cf58834340f0
2009-12-21 17:57:39 +00:00
3433c9a1d9
Removed symmetrization of the charge density in the gamma-only case. I don't
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think there will be any side effects, but in case, it is easy to revert to
the previous case (by just removing a "go to"). In principle, symmetrization
of the charge density is needed only if we have k-points in the BZ that are
not in the IBZ. Symmetrization of forces and stresses is still there, because
it ensures the correct symmetry.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6256 c92efa57-630b-4861-b058-cf58834340f0
2009-12-19 17:24:00 +00:00
629c88cc4f
call to environment_end displaced after cpu time report so that it makes
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the final printout
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6255 c92efa57-630b-4861-b058-cf58834340f0
2009-12-18 12:38:02 +00:00
a12cff2d29
This is the first part in my effort to merge TDDFPT with QE more tightly. I have eleminated disambigious
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subroutines which basically do the same with only slight modifications. However, this requires some technical
touches to PWSCF. I am trying to keep this organic and minimal-impact since QE still lacks a SDE.
I will be adding the changes gradually as the tests complete.
In this part I add rho as a explictly read variable in addusdens, since it is used for "response charge densit
y"
not the "ground state density" in TDDFPT code. PWSCF tests show no impact. Please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6249 c92efa57-630b-4861-b058-cf58834340f0
2009-12-15 10:51:12 +00:00
8c23c1b256
Small changes: print also the core correction contribution to the forces
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when DEBUG is true.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6239 c92efa57-630b-4861-b058-cf58834340f0
2009-12-10 17:10:16 +00:00
958655432b
The English of the error message just added was less than satisfactory
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6230 c92efa57-630b-4861-b058-cf58834340f0
2009-12-02 14:24:43 +00:00
81ea8f002c
Added check to prevent usage of iterative diagonalization where it cannot work
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6229 c92efa57-630b-4861-b058-cf58834340f0
2009-12-02 14:13:40 +00:00
233a5e336f
Printout of information on Gamma tricks was done before gamma_only was set.
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Moved after the call to iosys. Maybe it should moved to summary.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6228 c92efa57-630b-4861-b058-cf58834340f0
2009-12-01 20:14:56 +00:00
8ca742d1f6
Small bug: invmat should not be called with the same matrix in input and in
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output. Nothing nasty happens, but the determinant, which is calculated for
3x3 matrices only, will be incorrect. Not a big deal, since it is never used,
but an input matrix with large coefficients can result in a bogus error message.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6227 c92efa57-630b-4861-b058-cf58834340f0
2009-11-30 09:35:01 +00:00
abb9182ba8
Variable 'multiplicity' removed from input
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6214 c92efa57-630b-4861-b058-cf58834340f0
2009-11-24 09:10:27 +00:00
046f46ac07
Pseudopotential files are opened with action='read', as suggested by Uli
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Aschauer, to prevent problems on Lustre filesystem (whatever it is). It
should be harmless on all machines. Maybe it would be a good idea not to
read the same PP file from all processors, though.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6212 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 20:51:07 +00:00
2d2729762c
Missing line in this morning commit.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6207 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 13:11:47 +00:00
f925d23771
In my opinion this instruction is wrong. print_clock_pw should not
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modify the output organization. Otherwise after calling this routine
the images cannot write any more in their output files. Please check.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6202 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:17:39 +00:00
f8af43dd70
nproc_image saved on the xml file.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6201 c92efa57-630b-4861-b058-cf58834340f0
2009-11-23 08:12:27 +00:00
519cf4daa9
Recently introduced error message for dual>4 case downgraded to warning
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except for exact exchange
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6172 c92efa57-630b-4861-b058-cf58834340f0
2009-11-18 15:02:47 +00:00
f1ce1e4b26
More minor cleanup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6166 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 13:41:14 +00:00
bbee9b22aa
cp.x no longer compiling: cryst_to_car was missing. Moved from PW/ to flib/
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(seems to me a more appropriate place tahn Modules/). Minor cleanup: two
variables, one for CP and one for PW, with the same meaning and equally
misleading names (atomic_positions and tau_units) merged into one with
a more descriptive name (tau_format)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6165 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 13:08:14 +00:00
a48e05caed
In the case lkpoint_dir=.false. the eigenvalues are written on a file
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separated from data-file.xml. This speedup the random searches inside this
file when there are many k points.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6163 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 11:37:54 +00:00
d20c2d0bea
Moving initialization subroutine to a separate file, since it needs to be
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called from read_file (besides from setup). GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6162 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 11:07:56 +00:00
d058725e7b
Bug fix: in some cases the k point reduction was not done correctly when
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t_rev is important.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6159 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 08:38:01 +00:00
3bbf926eea
Wavefunction files for extrapolation are written to wfcdir, not to outdir
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6157 c92efa57-630b-4861-b058-cf58834340f0
2009-11-17 05:36:23 +00:00
6947ed7f6d
Error message issued when ecutrho > 4*ecutwfc for non-US or non-PAW
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calculations
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6144 c92efa57-630b-4861-b058-cf58834340f0
2009-11-13 07:19:38 +00:00
db2ebd95e5
Bug fix: recent memory leakage fix crashed the post-processing codes in
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the PAW+GGA case.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6124 c92efa57-630b-4861-b058-cf58834340f0
2009-11-10 08:32:30 +00:00
976fdf6f4e
More minor cleanup (this time "harmless", not "harmful"!)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6123 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 18:53:05 +00:00
90a501d84e
variables ortho_para and use_task_group moved from control_flags to
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mp_global, which seems to me a more appropriate place. Many changes
but little stuff. Hopefully harmful, but no guarantee: please check!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6122 c92efa57-630b-4861-b058-cf58834340f0
2009-11-09 16:07:19 +00:00
ee625f91c8
EXX + disk_io='high' + calculation without exact exchange = crash
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(x_occu;ation was written to file but not allocated)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6118 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 17:30:02 +00:00
3ddfa0f460
More of the same
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6116 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 11:49:26 +00:00
fcb09dd617
More initialization cleanup: clock and stack initialization moved into
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environment_start; a few useless wrappers removed
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6115 c92efa57-630b-4861-b058-cf58834340f0
2009-11-08 10:11:24 +00:00
805b860d62
Merge of initial printout between CP and PW: CPV/environment.f90 moved
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to Modules/environment.f90 and generalized to PW and other codes.
PW/startup.f90 is kept as a wraper for now. The initial message in CP
looks now like the one in PW (please check if it satisfactory). The
compilation date has disappeared from info printed by CP: was it useful?
Makefiles and make.depends updated. ld1 does not depend any longer upon
files in PW/ . Miscellaneous cleanup.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6111 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 17:28:19 +00:00
e54fa02d93
- bug fix, array deallocated in the wrong place
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6109 c92efa57-630b-4861-b058-cf58834340f0
2009-11-06 07:34:36 +00:00
f149ff1bcc
- bug fix, small memory leakage
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6105 c92efa57-630b-4861-b058-cf58834340f0
2009-11-04 16:24:47 +00:00
e12c2d4f7a
forgot to erase a debug write(0,*) in setup
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6102 c92efa57-630b-4861-b058-cf58834340f0
2009-11-03 18:02:07 +00:00
1db289b384
call to exx_div_check added to setup.f90. This call was missing
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after modif for gww compatibility. notification done by Hannu Komsa.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6101 c92efa57-630b-4861-b058-cf58834340f0
2009-11-03 17:57:31 +00:00
39cb43eac6
Save memory in the nonmagnetic spin-orbit case. Some variables are
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allocated nspin_mag.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6079 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 11:11:36 +00:00
3fedf31c6e
Yestarday's changes suggested by Guido R. wasn't properly implemented (again)
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6073 c92efa57-630b-4861-b058-cf58834340f0
2009-10-23 05:09:21 +00:00
a5206236d7
Oops...
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6071 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 13:41:41 +00:00
5234d91080
Minor fix suggested by Guido
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6070 c92efa57-630b-4861-b058-cf58834340f0
2009-10-22 13:40:38 +00:00
81d2b3fb9b
becp_type used more extensively in the phonon code.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6062 c92efa57-630b-4861-b058-cf58834340f0
2009-10-21 06:34:59 +00:00
d2ccad0d2e
Parameter max_irr_dim removed from phonon and from d3.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6048 c92efa57-630b-4861-b058-cf58834340f0
2009-10-20 05:59:54 +00:00
9dcdcb6172
ortho_para removed from input variables (it has been declared obsoclescent
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since a long time)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6047 c92efa57-630b-4861-b058-cf58834340f0
2009-10-19 19:56:33 +00:00
9a3df11f28
add libblas and liblapack in tldeps of PW Makefile
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6038 c92efa57-630b-4861-b058-cf58834340f0
2009-10-19 12:57:24 +00:00
d7357d5cd9
Mior (but potentially dangerous) changes to parallel initialization:
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most of what was in PW/startup.f90 moved into Modules/mp_global.f90 in
view of a merge with CP
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6037 c92efa57-630b-4861-b058-cf58834340f0
2009-10-18 17:48:34 +00:00
f1e241876b
First attempt to solve the problem of xcrysden not reading the final
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coordinats in a relax calculation. I followed Tone's suggestion. The
delimiters for the final set of cordinates are just one of the possible
choiceis and can be easily changed in output_tau.f90
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6036 c92efa57-630b-4861-b058-cf58834340f0
2009-10-17 11:19:30 +00:00
7b63f310dd
Nasty memory leak fixed
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6033 c92efa57-630b-4861-b058-cf58834340f0
2009-10-17 06:52:56 +00:00
0ee7dd22c0
Small cleanup. A few declared but not used variables removed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6008 c92efa57-630b-4861-b058-cf58834340f0
2009-10-15 13:04:39 +00:00
a94c1c4026
add eelib in tldeps of pw Makefile as it was not compiling from
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PW dir (make all)
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6007 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 17:01:11 +00:00
4bde8fcc6b
There were a few inaccuracies in the symmetry names.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6006 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 15:43:17 +00:00
79c630046d
Previous commit was not completed.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6003 c92efa57-630b-4861-b058-cf58834340f0
2009-10-14 14:43:03 +00:00
53385d4cc5
Offsets of atomic wavefunctions used for LDA+U projections is now computed only once in setup and stored,
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instead of recomputing them several times (they do not change during the run).
GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5997 c92efa57-630b-4861-b058-cf58834340f0
2009-10-07 13:11:59 +00:00
bc5f8817c9
mpime not used in several places, minor updates. I also removed the "!"
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in "no symmetry" because it makes unnecessary confusion with the "!"
marking the converged scf energy
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5992 c92efa57-630b-4861-b058-cf58834340f0
2009-10-01 19:31:20 +00:00
1a41b358bb
Harris-Foulkes-Weinert energy not correct with DFT-D (van der Waals).
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There may be more cases in which an energy term is missing from the
HFW energy (eg: external forces). Courtesy of Javier Fuhr.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5984 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 16:30:28 +00:00
2f4fc09492
Forgot to remove some debugging printout in previous commit. GS
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5981 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 06:02:15 +00:00
81d6223de9
Constraint on the polar angle theta of the noncollinear magnetization was working only for a starting magnetization in the xz plane, and
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it could not be used with a target theta of 90 degrees. Now it should work reasonably well for any (initial theta,target theta), although achieving convergence remains tricky in some cases.
Parameter lambda is not automatically decreased and then increased, contrary to what written in the docs. Documentation made consistent.
GS
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5980 c92efa57-630b-4861-b058-cf58834340f0
2009-09-29 05:44:16 +00:00
246b5a681f
Neb now works with "disk_io='low'" (but not yet with "none")
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5974 c92efa57-630b-4861-b058-cf58834340f0
2009-09-27 10:39:24 +00:00
26ec9c411b
Yesterday's commit had a bug that affected NEB. Some cleanup.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5973 c92efa57-630b-4861-b058-cf58834340f0
2009-09-27 04:12:20 +00:00
5f207c1ad2
When the scratch directory (outdir) is not present, it is created.
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Tested only in serial execution; it should work in parallel as well.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5971 c92efa57-630b-4861-b058-cf58834340f0
2009-09-26 08:13:42 +00:00
5d4372e58a
Cleanup: gfortran hacks split into __GFORTRAN (for bugs) and __STD_F95
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(for what is not a bug but a feature of standard f95: no allocatable arrays
in derived types); GWW made gfortran-compatible (#endif something is also
not standard ; removed unused allocate_bec and deallocate_bec; make.depend,
configure, doc updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5970 c92efa57-630b-4861-b058-cf58834340f0
2009-09-25 14:05:11 +00:00
1bd3370701
Namelist &phonon and related variables removed from PWscf. It wasn't working
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any longer since a long time. Documentation and GUI updated (no warranty the
latter works). Further cleanup of nelec, neldw, nelup in the documentation
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5968 c92efa57-630b-4861-b058-cf58834340f0
2009-09-24 19:44:04 +00:00
ffb129fd5a
Bug fix: Problems with the recent changes to becp in the noncollinear case.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5965 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 14:55:15 +00:00
b7a0978afc
Small bug fix: some files were not closed when one_atom_occupations is true.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5963 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:14:39 +00:00
b46490c368
The contribution of the magnetization is not calculated when domag is false.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5962 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:11:47 +00:00
ec1125455a
Avoid to declare vectors with 0 or negative indeces.
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Small bug fix: avoid possible problems with input_nks when nat=0.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5961 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 08:07:56 +00:00
8136dd3e4b
With normal verbosity, k-points are printed only when nks<100.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5960 c92efa57-630b-4861-b058-cf58834340f0
2009-09-22 07:57:16 +00:00
1883640eb7
additional bec_type-related changes
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5959 c92efa57-630b-4861-b058-cf58834340f0
2009-09-21 13:38:34 +00:00
190839d0c6
more becp simplifications.
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5956 c92efa57-630b-4861-b058-cf58834340f0
2009-09-19 08:32:22 +00:00
0fd9aba5ac
subroutine exx_grid_init cut --> exx_grid_init and exx_div_check
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for maintain coherence with GWW
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5954 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 16:10:10 +00:00
4c1a5e47c8
variables nelec, nelup and neldw removed from input
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now only tot_charge, tot_magnetization (REAL!) and multiplicity are available.
documentation updated
inputs in examples, tests and cptest updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5949 c92efa57-630b-4861-b058-cf58834340f0
2009-09-18 13:30:27 +00:00
ef4a792bd3
The last "becp" changes were missing in just one file
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git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5938 c92efa57-630b-4861-b058-cf58834340f0
2009-09-16 20:08:13 +00:00
fb6d84f554
In an attempt to unifying the management of becp-like variables in various cases
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(gamma_only, noncolin and generic k) a derived data-type bec_type is introduced
in becmod with component %r (for gamma real case), %nc (for non colinear case)
and %k (for the generic k case) .
The changes were tivial (rbecp -> becp%r, becp->becp%k, becp_nc->becp%nc) but
pervasive... I tried my best to test that everything is ok
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5937 c92efa57-630b-4861-b058-cf58834340f0
2009-09-16 15:26:25 +00:00
21f7afef88
previous definition of E-field units restored.
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alternative definition still under testing.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5936 c92efa57-630b-4861-b058-cf58834340f0
2009-09-16 07:02:48 +00:00
7d5ba4b623
input management of the assume_isolated case modified.
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Now assume_isolated is a character variable with values 'none' (default), 'makov-payne', 'dcc', or 'martyna-tuckerman'.
do_ee and which_compensation variables no longer in the input.
Details in the INPUT_PW.* files.
cluster_example and tests/cluster?.in also updated
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5935 c92efa57-630b-4861-b058-cf58834340f0
2009-09-15 20:29:07 +00:00
21bf06cb44
calculation of [H,x]psi> isolated from PH/dvpsi_e.f90 and put in
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PW/commutator_Hx_psi.f90. This last routine only uses variables
already defined in PW.
stefano
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5932 c92efa57-630b-4861-b058-cf58834340f0
2009-09-14 20:32:23 +00:00
bfacca0a3d
qvan2.f90 modified again so that i) it works for non-openMP case, and
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2) it doesn't have the subtle bug that was present two versions ago.
dqvan2.f90 also modified to fix the subtle bug (no openMP version yet).
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5928 c92efa57-630b-4861-b058-cf58834340f0
2009-09-13 16:59:24 +00:00
d212b0c605
add module coulomb_vcut for EXX div (G. Bussi, A. Ferretti, L. Martin-S)
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add plugins dir (and related modif to Makefile) for "external applications"
add released wannier90 (from www.wannier90.org) in plugins
small modif exx example
small bug fixed in nscf calc save_in_cbands for compilation with -DEXX
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5927 c92efa57-630b-4861-b058-cf58834340f0
2009-09-13 16:48:24 +00:00
giannozz